Method for predicting dendrite formation in lithium-ion batteries

Molecular simulation technique for predicting dendrite growth via electronegativity-based partial charge calculation

This technology simulates atomic interactions and chemical reactions by calculating the electronegativity and partial charges of electrode and electrolyte atoms within lithium secondary batteries, enabling real-time prediction of dendrite growth and the inhibitory effects of additives.

Conventional experimental analysis techniques only allow for the observation of post-charge/discharge results, making it difficult to monitor the dendrite growth process in real time. Furthermore, verifying the effectiveness of additives required the repeated fabrication and testing of actual battery cells, leading to significant inefficiencies in time and cost.

This technology utilizes Reactive Force Fields (ReaxFF) and the Atom-Condensed Kohn-Sham Density Functional Theory approximated to second order (ACKS2) to predict dendrite formation at the molecular level. It optimizes simulation efficiency by applying distinct computational models to the anode region, where dendrites concentrate, and the cathode region, where they do not. It can be applied as a virtual verification tool for electrolyte additive screening, lithium-metal anode material development, and initial cell design, significantly reducing the number of prototype cells required and shortening the candidate material discovery phase.

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Key Features:

• Calculating the partial charge of each atom based on changes in electronegativity according to the voltage applied to electrode and electrolyte atoms
• Deriving the interaction between electrode and electrolyte atoms based on the correlation energy derived from the partial charges
• Determining that a chemical reaction has occurred between electrode and electrolyte atoms if the interatomic distance derived from the interaction is below a set value
• Predicting dendrite formation if the change in the partial charge of the electrode atom resulting from the chemical reaction is below a set value

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